(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid

C8H9FO4S — CID 103574297

IUPAC(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid
SMILESCc1ccc(C(O)S(=O)(=O)O)cc1F
InChIInChI=1S/C8H9FO4S/c1-5-2-3-6(4-7(5)9)8(10)14(11,12)13/h2-4,8,10H,1H3,(H,11,12,13)
InChIKeySPZVHPMXCTUGMB-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.01
Rot. Bonds2

About (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid

(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid (PubChem CID 103574297) has the molecular formula C8H9FO4S and a molecular weight of 220.22 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid
PubChem CID103574297
Molecular FormulaC8H9FO4S
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid
SMILESCc1ccc(C(O)S(=O)(=O)O)cc1F
InChIInChI=1S/C8H9FO4S/c1-5-2-3-6(4-7(5)9)8(10)14(11,12)13/h2-4,8,10H,1H3,(H,11,12,13)
InChIKeySPZVHPMXCTUGMB-UHFFFAOYSA-N
XLogP1.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid
CID 103574107
4-(3-fluoro-4-methylphenyl)pentan-2-ol
CID 107129476
1-(3-fluoro-4-methylphenyl)-2,3-dimethylbutan-1-ol
CID 107130631
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 145113474
(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid
CID 23516386
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 55245574
1-(3-fluoro-4-methylphenyl)butane-1,2-diol
CID 107128649
(1S)-1-amino-1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-ol
CID 161443517
(3-fluoro-4-methylphenyl)-(5-fluoro-2-methylphenyl)methanol
CID 62789611
(4-chloro-3-methylphenyl)-(3-fluoro-4-methylphenyl)methanol
CID 107130625
(3-fluoro-4-methylphenyl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanol
CID 107128571

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid?
The IUPAC name of (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid (CID 103574297) is (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid?
The canonical SMILES for (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid is Cc1ccc(C(O)S(=O)(=O)O)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid?
The InChIKey is SPZVHPMXCTUGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO4S/c1-5-2-3-6(4-7(5)9)8(10)14(11,12)13/h2-4,8,10H,1H3,(H,11,12,13).
What are the key properties of (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid?
(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid has a molecular weight of 220.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 103574297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).